MMsINC Database Search


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MMsINC code: MMs00019594

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6753 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.85406	SlogP: 0.8895	Reactive groups: 0

Topological Properties
Globularity: 0.0556002	Sterimol/B1: 2.29663	Sterimol/B2: 2.73566	Sterimol/B3: 3.60811
Sterimol/B4: 4.89234	Sterimol/L: 12.9541

Surface and Volume Properties
Accessible surface: 400.273	Positive charged surface: 225.274	Negative charged surface: 175	Volume: 182.25
Hydrophobic surface: 250.952	Hydrophilic surface: 149.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00019595
ALFAAESAR-ZINC00099696